Optimize classical force field parameters against reference data
☆12May 29, 2026Updated last week
Alternatives and similar repositories for descent
Users that are interested in descent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 1, 2026Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 4 months ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Automated tools for submitting molecules to QCFractal☆26May 14, 2026Updated 3 weeks ago
- OpenFF NAGL☆21Apr 28, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Updated this week
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Jun 1, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆39May 19, 2026Updated 2 weeks ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Updated this week
- Package for consistent reporting of relative free energy results☆42Updated this week
- core data models of the Open Free Energy ecosystem☆41Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Fragment molecules for quantum mechanics torsion scans☆48May 14, 2026Updated 3 weeks ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Updated this week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- MACE-OFF23 models☆71Jan 29, 2025Updated last year
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆185May 29, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆39Jun 4, 2024Updated 2 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆60Jan 10, 2025Updated last year
- Systematic force field optimization.☆164Updated this week
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 2025Updated 7 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated last year
- Fast continuum solvation based on domain decomposition☆30May 20, 2026Updated 2 weeks ago
- Schrödinger Sketcher☆36Updated this week
- ☆50Sep 5, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Extended conductor-like polarizable continuum solvation model☆24Mar 13, 2025Updated last year
- ML-based molecular representation models using PyTorch☆16Feb 25, 2026Updated 3 months ago
- NumPy-based constrained Dynamic Time Warping (cDTW) module☆12Nov 25, 2014Updated 11 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49May 22, 2026Updated 2 weeks ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆203May 25, 2026Updated 2 weeks ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆83Sep 11, 2025Updated 8 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago